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BioLiP

PDB CCD ID: IGD
Number of entries in BioLiP: 1
Chemical formula: C19 H17 Cl F5 N O4 S2
InChI: InChI=1S/C19H17ClF5NO4S2/c20-12-1-4-15(5-2-12)31(27,28)18(16-11-13(21)3-6-17(16)22)9-7-14(8-10-18)26-32(29,30)19(23,24)25/h1-6,11,14,26H,7-10H2/t14-,18+
InChIKey: WDZVWDXOIGQJIO-UJKQEGAGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(F)c(c1)[C@]2(CC[C@@H](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3
CACTVS 3.385Fc1ccc(F)c(c1)[C]2(CC[CH](CC2)N[S](=O)(=O)C(F)(F)F)[S](=O)(=O)c3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7c1cc(ccc1S(=O)(=O)C2(CCC(CC2)NS(=O)(=O)C(F)(F)F)c3cc(ccc3F)F)Cl
Name:~{N}-[4-[2,5-bis(fluoranyl)phenyl]-4-(4-chlorophenyl)sulfonyl-cyclohexyl]-1,1,1-tris(fluoranyl)methanesulfonamide
ChEMBL: CHEMBL372199
ZINC: ZINC000100420057
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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